4-{4-[(2-ethoxyphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 836512
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(OCC)cccc2)CC1)CC1OCCC1
• Canonical SMILES: CCOc1ccccc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C26H31N3O4/c1-2-32-23-11-4-3-7-19(23)17-27-12-14-28(15-13-27)22-10-5-9-21-24(22)26(31)29(25(21)30)18-20-8-6-16-33-20/h3-5,7,9-11,20H,2,6,8,12-18H2,1H3
• InChIKey: UAPVMAUUAIGUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-ethoxyphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-ethoxyphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-ethoxybenzyl)-1-piperazinyl]-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5255321
• LogD (pH = 7.4): 3.007204
• Log P: 3.2144613
• 摩尔折射率: 128.7693 cm^3
• 极化性: 48.400494 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.98
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5